Information card for entry 4514894

Structure parameters

• Formula: C19 H30 O3
• Calculated formula: C19 H30 O3
• SMILES: O[C@H]1CC[C@@]2([C@H]3CC[C@@]4(C(=O)CC[C@H]4[C@@H]3CC[C@H]2C1)C)CO
• Title of publication: Site-Selective Acylation of Natural Products with BINOL-Derived Phosphoric Acids
• Authors of publication: Li, Junqi; Grosslight, Samantha; Miller, Scott J.; Sigman, Matthew S.; Toste, F. Dean
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 9794
• a: 10.013 ± 0.0002 Å
• b: 7.4903 ± 0.0002 Å
• c: 22.9488 ± 0.0007 Å
• α: 90°
• β: 98.688 ± 0.002°
• γ: 90°
• Cell volume: 1701.42 ± 0.08 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No